2-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 848471
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)CCCn2ncnc2)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1C(=O)O)CCCn1cncn1
• InChI: InChI=1S/C17H20N4O3/c22-16(6-3-8-21-12-18-11-19-21)20-9-7-13(10-20)14-4-1-2-5-15(14)17(23)24/h1-2,4-5,11-13H,3,6-10H2,(H,23,24)
• InChIKey: HCKXNSSTOLTFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8894393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.70542467
• LogD (pH = 7.4): -2.303538
• Log P: 0.7970645
• Molar Refractivity: 100.6539 cm^3
• Polarizability: 33.42612 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.35
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6